UB Paderborn / Katalog / Suche / in CDI

Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (20), p.4464-4477

DeTar, DeLos F

2007

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Computer Programs for Chemistry

DeTar, DeLos

1, 1972

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Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations: 2. High Accuracy Enthalpies of Formation of Alcohols and Ethers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-03, Vol.105 (10), p.2073-2084

DeTar, DeLos F

2001

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Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations. 1. Enthalpies of Formation of Ethers and Alcohols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-09, Vol.103 (35), p.7055-7068

DeTar, DeLos F

1999

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Computer Programs for Chemistry

DeTar, DeLos

2012

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A Critical Examination of the Calculation of .DELTA.Hf.degree. Values from ab Initio Energies and from Steric Energies Obtained by Molecular Mechanics

Journal of organic chemistry, 1995-11, Vol.60 (22), p.7125-7133

DeTar, DeLos F

1995

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Cyclization and polymerization of .omega.-(bromoalkyl)dimethylamines

Journal of organic chemistry, 1978-05, Vol.43 (11), p.2245-2248

1978

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Suggested preliminary standards for calibration of optical rotatory dispersion and circular dichroism instruments

Analytical chemistry (Washington), 1969-09, Vol.41 (11), p.1406-1408

DeTar, DeLos F

1969

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Experimental formal steric enthalpy. 1. Alkanes and cycloalkanes

Journal of organic chemistry, 1991-02, Vol.56 (4), p.1463-1470

DeTar, DeLos F

1991

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Calculation of formal steric enthalpy with MM2

Journal of organic chemistry, 1992-01, Vol.57 (3), p.902-910

DeTar, DeLos F

1992

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Experimental formal steric enthalpy. 3. Alcohols and ethers

Journal of organic chemistry, 1991-02, Vol.56 (4), p.1474-1478

DeTar, DeLos F

1991

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Experimental formal steric enthalpy. 2. Olefins

Journal of organic chemistry, 1991-02, Vol.56 (4), p.1470-1474

DeTar, DeLos F

1991

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Experimental formal steric enthalpy. 4. Aldehydes, ketones, acids, and esters

Journal of organic chemistry, 1991-02, Vol.56 (4), p.1478-1481

DeTar, DeLos F

1991

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Tetrahedral intermediate in acyl transfer reactions. A revaluation of the significance of rate data used in deriving fundamental linear free energy relationships

Journal of the American Chemical Society, 1982-12, Vol.104 (25), p.7205-7212

DeTar, DeLos F

1982

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Quantitative evaluation of steric effects in SN2 ring closure reactions

Journal of the American Chemical Society, 1980-06, Vol.102 (13), p.4505-4512

1980

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Effects of alkyl groups on rates of acyl-transfer reactions

Journal of organic chemistry, 1980-12, Vol.45 (25), p.5166-5174

DeTar, DeLos F

1980

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Conformations of proline

Journal of the American Chemical Society, 1977-02, Vol.99 (4), p.1232-1244

1977

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General definition of formal steric enthalpy and applications to estimating differences of enthalpies of formation

Journal of organic chemistry, 1987-05, Vol.52 (9), p.1851-1857

DeTar, DeLos F

1987

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Theoretical ab Initio Calculation of Entropy, Heat Capacity, and Heat Content

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-06, Vol.102 (26), p.5128-5141

DeTar, DeLos F.

1998

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Taft .sigma. values of alkyl groups: an artifact

Journal of the American Chemical Society, 1980-12, Vol.102 (27), p.7988-7990

DeTar, DeLos F

1980

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Conformational populations and reaction rates

Journal of organic chemistry, 1986-10, Vol.51 (20), p.3749-3751

DeTar, DeLos F

1986

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Carboxylic acid-amine equilibria in nonaqueous solvents

Journal of the American Chemical Society, 1970-03, Vol.92 (5), p.1361-1365

1970

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Computation of peptide-protein interactions. Catalysis by chymotrypsin: prediction of relative substrate reactivities

Journal of the American Chemical Society, 1981-01, Vol.103 (1), p.107-110

DeTar, DeLos F

1981

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Intramolecular Free Radical Arylation and Related Reactions1

Journal of the American Chemical Society, 1960-09, Vol.82 (18), p.4969-4974

1960

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Effects of alkyl groups on rates of SN2 reactions

Journal of organic chemistry, 1980-12, Vol.45 (25), p.5174-5176

DeTar, DeLos F

1980

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Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons

Computer Programs for Chemistry

Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations: 2. High Accuracy Enthalpies of Formation of Alcohols and Ethers

Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations. 1. Enthalpies of Formation of Ethers and Alcohols

Computer Programs for Chemistry

A Critical Examination of the Calculation of .DELTA.Hf.degree. Values from ab Initio Energies and from Steric Energies Obtained by Molecular Mechanics

Cyclization and polymerization of .omega.-(bromoalkyl)dimethylamines

Suggested preliminary standards for calibration of optical rotatory dispersion and circular dichroism instruments

Experimental formal steric enthalpy. 1. Alkanes and cycloalkanes

Calculation of formal steric enthalpy with MM2

Experimental formal steric enthalpy. 3. Alcohols and ethers

Experimental formal steric enthalpy. 2. Olefins

Experimental formal steric enthalpy. 4. Aldehydes, ketones, acids, and esters

Tetrahedral intermediate in acyl transfer reactions. A revaluation of the significance of rate data used in deriving fundamental linear free energy relationships

Quantitative evaluation of steric effects in SN2 ring closure reactions

Effects of alkyl groups on rates of acyl-transfer reactions

Conformations of proline

General definition of formal steric enthalpy and applications to estimating differences of enthalpies of formation

Theoretical ab Initio Calculation of Entropy, Heat Capacity, and Heat Content

Taft .sigma. values of alkyl groups: an artifact

Conformational populations and reaction rates

Carboxylic acid-amine equilibria in nonaqueous solvents

Computation of peptide-protein interactions. Catalysis by chymotrypsin: prediction of relative substrate reactivities

Intramolecular Free Radical Arylation and Related Reactions1

Effects of alkyl groups on rates of SN2 reactions

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